Scientific Achievement
A new computational approach shows how isotopic substitutions influence the way light is absorbed in polymer solar cells.
Significance and Impact
Tuning the efficiency of polymer-based active layers in photovoltaics (OPVs) requires a delicate balance of competing processes, including those dominated by interactions within and between polymer chains. Isotopic substitution (replacing hydrogen with deuterium) directly modulates these interactions and tunes the efficiencies of OPVs.
Research Details
– Quantum trajectory-electronic structure with nonlinear corrections to the quantum forces.
– Protonic and deutronic time-dependent wavefunctions combined with a 4-state diabatic Hamiltonian for full analysis of charge transfer processes.
L. Wang, J. Jakowski, S. Garashchuk, and B. G. Sumpter, JCTC 12, 4487 (2016). DOI: 10.1021.acs.jctc.6b00126
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